1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-methoxy-2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 553445
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(CC(C(=O)NCC(OC)(C)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: COC(CNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C25H39N3O2/c1-25(2,30-3)18-26-24(29)21-9-6-12-28(17-21)22-10-13-27(14-11-22)23-15-19-7-4-5-8-20(19)16-23/h4-5,7-8,21-23H,6,9-18H2,1-3H3,(H,26,29)
• InChIKey: ZDPINOKCHZMYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-methoxy-2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-methoxy-2-methylpropyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxy-2-methylpropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.808338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9901881
• LogD (pH = 7.4): -0.5499932
• Log P: 2.6256933
• 摩尔折射率: 122.8339 cm^3
• 极化性: 47.936855 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6